(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane

C20H29NO3 — CID 97418851

IUPAC(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(CN2CCC3(CC2)C[C@H](OCC2CC2)CO3)c1
InChIInChI=1S/C20H29NO3/c1-22-18-4-2-3-17(11-18)13-21-9-7-20(8-10-21)12-19(15-24-20)23-14-16-5-6-16/h2-4,11,16,19H,5-10,12-15H2,1H3/t19-/m0/s1
InChIKeyZBMJLULNFAJBQH-IBGZPJMESA-N
MW331.46 g/mol
LogP3.25
Rot. Bonds6

About (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97418851) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID97418851
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCOc1cccc(CN2CCC3(CC2)C[C@H](OCC2CC2)CO3)c1
InChIInChI=1S/C20H29NO3/c1-22-18-4-2-3-17(11-18)13-21-9-7-20(8-10-21)12-19(15-24-20)23-14-16-5-6-16/h2-4,11,16,19H,5-10,12-15H2,1H3/t19-/m0/s1
InChIKeyZBMJLULNFAJBQH-IBGZPJMESA-N
XLogP3.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-ethoxy-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418798
(3S)-3-(cyclopropylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97477123
(3S,5S)-3-(cyclopropylmethoxy)-7-[(2-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97477567
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419175
3-(cyclopropylmethoxy)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076676
3-(cyclopropylmethoxy)-8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131639428
(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418922
(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419069
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962
(5S)-7-[(3-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97374289
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane (CID 97418851) is (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane is COc1cccc(CN2CCC3(CC2)C[C@H](OCC2CC2)CO3)c1.
What is the InChIKey of (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is ZBMJLULNFAJBQH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29NO3/c1-22-18-4-2-3-17(11-18)13-21-9-7-20(8-10-21)12-19(15-24-20)23-14-16-5-6-16/h2-4,11,16,19H,5-10,12-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 331.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).